2-ethylhexyl (Z,12R)-12-hydroxyoctadec-9-enoate

C26H50O3 — CID 87553559

IUPAC2-ethylhexyl (Z,12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OCC(CC)CCCC
InChIInChI=1S/C26H50O3/c1-4-7-9-16-20-25(27)21-17-14-12-10-11-13-15-18-22-26(28)29-23-24(6-3)19-8-5-2/h14,17,24-25,27H,4-13,15-16,18-23H2,1-3H3/b17-14-/t24?,25-/m1/s1
InChIKeyQGAMWLCOVJRSGM-SQRAKKIQSA-N
MW410.68 g/mol
LogP7.75
Rot. Bonds21

About 2-ethylhexyl (Z,12R)-12-hydroxyoctadec-9-enoate

2-ethylhexyl (Z,12R)-12-hydroxyoctadec-9-enoate (PubChem CID 87553559) has the molecular formula C26H50O3 and a molecular weight of 410.68 g/mol. Its IUPAC name is 2-ethylhexyl (Z,12R)-12-hydroxyoctadec-9-enoate.

Molecular Properties

Compound Name2-ethylhexyl (Z,12R)-12-hydroxyoctadec-9-enoate
PubChem CID87553559
Molecular FormulaC26H50O3
Molecular Weight410.68 g/mol
Exact Mass410.38
IUPAC Name2-ethylhexyl (Z,12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OCC(CC)CCCC
InChIInChI=1S/C26H50O3/c1-4-7-9-16-20-25(27)21-17-14-12-10-11-13-15-18-22-26(28)29-23-24(6-3)19-8-5-2/h14,17,24-25,27H,4-13,15-16,18-23H2,1-3H3/b17-14-/t24?,25-/m1/s1
InChIKeyQGAMWLCOVJRSGM-SQRAKKIQSA-N
XLogP7.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.68
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[2-hydroxy-3-[(E)-12-hydroxyoctadec-9-enoyl]oxypropyl] (E)-12-hydroxyoctadec-9-enoate
CID 6438175
[2-[(E,12S)-12-hydroxyoctadec-9-enoyl]oxy-3-[(E,12R)-12-hydroxyoctadec-9-enoyl]oxypropyl] (E,12R)-12-hydroxyoctadec-9-enoate
CID 162856855
ethyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 6437405
[(2S)-2-octyldodecyl] (Z)-octadec-9-enoate
CID 76959706
[(Z,12R)-12-hydroxyoctadec-9-enyl] octatriacontanoate
CID 168953362
pentadecyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 88647381
[(Z,12R)-12-hydroxyoctadec-9-enyl] hexadecanoate
CID 168953438
docosyl 12-hydroxyoctadec-9-enoate
CID 53436564
undecyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 87642834
[(E)-octadec-9-enyl] (Z,12R)-12-hydroxyoctadec-9-enoate
CID 124524443
[(12R)-12-hydroxyoctadec-9-enyl] docos-13-enoate
CID 154734970
[(Z,12R)-12-hydroxyoctadec-9-enyl] tetradecanoate
CID 168953312

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl (Z,12R)-12-hydroxyoctadec-9-enoate?
The IUPAC name of 2-ethylhexyl (Z,12R)-12-hydroxyoctadec-9-enoate (CID 87553559) is 2-ethylhexyl (Z,12R)-12-hydroxyoctadec-9-enoate.
What is the SMILES notation for 2-ethylhexyl (Z,12R)-12-hydroxyoctadec-9-enoate?
The canonical SMILES for 2-ethylhexyl (Z,12R)-12-hydroxyoctadec-9-enoate is CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OCC(CC)CCCC.
What is the InChIKey of 2-ethylhexyl (Z,12R)-12-hydroxyoctadec-9-enoate?
The InChIKey is QGAMWLCOVJRSGM-SQRAKKIQSA-N. The full InChI is InChI=1S/C26H50O3/c1-4-7-9-16-20-25(27)21-17-14-12-10-11-13-15-18-22-26(28)29-23-24(6-3)19-8-5-2/h14,17,24-25,27H,4-13,15-16,18-23H2,1-3H3/b17-14-/t24?,25-/m1/s1.
What are the key properties of 2-ethylhexyl (Z,12R)-12-hydroxyoctadec-9-enoate?
2-ethylhexyl (Z,12R)-12-hydroxyoctadec-9-enoate has a molecular weight of 410.68 g/mol, XLogP of 7.75, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl (Z,12R)-12-hydroxyoctadec-9-enoate is sourced from PubChem (CID 87553559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).